REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1cqf_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.692 174.700 -0.014 0.000 0.000 201 T CA 0.000 62.095 62.100 -0.008 0.000 0.000 201 T CB 0.000 68.865 68.868 -0.006 0.000 0.000 202 P HA 0.291 nan 4.420 nan 0.000 0.271 202 P C -0.716 176.565 177.300 -0.031 0.000 1.216 202 P CA -0.201 62.888 63.100 -0.019 0.000 0.776 202 P CB 0.541 32.233 31.700 -0.013 0.000 0.881 203 D N 1.051 121.429 120.400 -0.037 0.000 2.443 203 D HA -0.013 4.628 4.640 0.002 0.000 0.239 203 D C 0.997 177.262 176.300 -0.059 0.000 1.136 203 D CA -0.073 53.895 54.000 -0.054 0.000 0.879 203 D CB 0.514 41.284 40.800 -0.050 0.000 1.195 203 D HN 0.372 nan 8.370 nan 0.000 0.443 204 c N 2.423 120.972 118.600 -0.085 0.000 2.370 204 c HA 0.367 4.938 4.570 0.002 0.000 0.348 204 c C 0.080 174.112 174.090 -0.095 0.000 1.477 204 c CA 0.410 56.686 56.329 -0.088 0.000 2.302 204 c CB -0.031 42.412 42.510 -0.113 0.000 2.220 204 c HN 0.519 nan 8.230 nan 0.000 0.625 205 V N -0.458 119.379 119.914 -0.129 0.000 3.049 205 V HA 0.736 4.857 4.120 0.002 0.000 0.309 205 V C -0.891 175.124 176.094 -0.131 0.000 1.148 205 V CA -0.116 62.111 62.300 -0.122 0.000 0.990 205 V CB 1.221 32.961 31.823 -0.139 0.000 1.039 205 V HN 0.326 nan 8.190 nan 0.000 0.430 206 T N 1.576 116.068 114.554 -0.103 0.000 2.916 206 T HA 0.949 5.300 4.350 0.002 0.000 0.298 206 T C 0.051 174.703 174.700 -0.081 0.000 1.031 206 T CA 0.157 62.199 62.100 -0.097 0.000 0.993 206 T CB 1.371 70.195 68.868 -0.074 0.000 1.045 206 T HN 1.854 nan 8.240 nan 0.000 0.454 207 G N 2.012 110.764 108.800 -0.080 0.000 2.343 207 G HA2 0.320 4.281 3.960 0.002 0.000 0.289 207 G HA3 0.320 4.281 3.960 0.002 0.000 0.289 207 G C -1.865 173.002 174.900 -0.056 0.000 1.295 207 G CA -1.006 44.058 45.100 -0.060 0.000 0.869 207 G HN 0.645 nan 8.290 nan 0.000 0.522 208 K N -0.447 119.930 120.400 -0.037 0.000 2.126 208 K HA 0.540 4.861 4.320 0.002 0.000 0.257 208 K C -0.038 176.539 176.600 -0.038 0.000 1.007 208 K CA -0.606 55.669 56.287 -0.021 0.000 0.928 208 K CB 1.988 34.486 32.500 -0.003 0.000 1.013 208 K HN 0.246 nan 8.250 nan 0.000 0.473 209 V N 2.818 122.720 119.914 -0.019 0.000 2.439 209 V HA -0.031 4.090 4.120 0.002 0.000 0.271 209 V C 1.558 177.634 176.094 -0.029 0.000 1.040 209 V CA 0.316 62.594 62.300 -0.037 0.000 1.002 209 V CB 0.585 32.419 31.823 0.019 0.000 1.000 209 V HN 0.861 nan 8.190 nan 0.000 0.477 210 E N 4.196 124.343 120.200 -0.088 0.000 2.072 210 E HA -0.039 4.312 4.350 0.002 0.000 0.190 210 E C -0.085 176.570 176.600 0.093 0.000 0.982 210 E CA 1.060 57.447 56.400 -0.021 0.000 0.803 210 E CB 0.363 30.032 29.700 -0.053 0.000 0.755 210 E HN 0.841 nan 8.360 nan 0.000 0.453 211 Y N -2.540 117.761 120.300 0.001 0.000 2.702 211 Y HA 0.409 4.960 4.550 0.001 0.000 0.336 211 Y C -0.911 174.971 175.900 -0.030 0.000 1.203 211 Y CA -1.022 57.075 58.100 -0.005 0.000 1.072 211 Y CB 0.869 39.320 38.460 -0.015 0.000 1.327 211 Y HN -0.169 nan 8.280 nan 0.000 0.456 212 T N -0.347 114.326 114.554 0.199 0.000 2.916 212 T HA 0.702 5.053 4.350 0.002 0.000 0.292 212 T C -1.403 173.259 174.700 -0.063 0.000 1.064 212 T CA -1.012 61.057 62.100 -0.051 0.000 1.011 212 T CB 2.382 71.195 68.868 -0.093 0.000 1.152 212 T HN 0.923 nan 8.240 nan 0.000 0.510 213 K N 1.030 121.208 120.400 -0.370 0.000 2.553 213 K HA 0.355 4.677 4.320 0.002 0.000 0.250 213 K C -2.016 174.401 176.600 -0.305 0.000 0.953 213 K CA -0.834 55.339 56.287 -0.190 0.000 0.800 213 K CB 2.065 34.548 32.500 -0.027 0.000 1.243 213 K HN 0.762 nan 8.250 nan 0.000 0.435 214 Y N 4.061 124.289 120.300 -0.120 0.000 2.336 214 Y HA 0.276 4.829 4.550 0.004 0.000 0.335 214 Y C -0.318 175.602 175.900 0.033 0.000 1.046 214 Y CA 0.052 58.194 58.100 0.071 0.000 1.198 214 Y CB 0.718 39.271 38.460 0.154 0.000 1.182 214 Y HN 0.582 nan 8.280 nan 0.000 0.502 215 N N 4.353 122.907 118.700 -0.243 0.000 2.489 215 N HA 0.070 4.812 4.740 0.002 0.000 0.284 215 N C 0.325 175.815 175.510 -0.033 0.000 1.158 215 N CA -0.413 52.576 53.050 -0.101 0.000 0.965 215 N CB 0.918 39.335 38.487 -0.118 0.000 1.195 215 N HN 0.689 nan 8.380 nan 0.000 0.506 216 D N -0.051 120.363 120.400 0.023 0.000 2.265 216 D HA -0.156 4.486 4.640 0.002 0.000 0.208 216 D C 0.445 176.781 176.300 0.061 0.000 0.977 216 D CA 1.272 55.308 54.000 0.061 0.000 0.871 216 D CB -0.007 40.812 40.800 0.032 0.000 0.925 216 D HN 0.616 nan 8.370 nan 0.000 0.485 217 D N -0.406 120.008 120.400 0.023 0.000 2.388 217 D HA -0.012 4.629 4.640 0.002 0.000 0.221 217 D C -0.035 176.318 176.300 0.089 0.000 1.133 217 D CA -0.154 53.881 54.000 0.058 0.000 0.831 217 D CB 0.141 40.964 40.800 0.039 0.000 0.962 217 D HN -0.173 nan 8.370 nan 0.000 0.502 218 D N -0.183 120.208 120.400 -0.015 0.000 3.077 218 D HA -0.155 4.487 4.640 0.002 0.000 0.212 218 D C 0.239 176.456 176.300 -0.139 0.000 1.125 218 D CA 1.427 55.344 54.000 -0.139 0.000 0.970 218 D CB -2.002 38.906 40.800 0.179 0.000 1.110 218 D HN 0.578 nan 8.370 nan 0.000 0.419 219 T N -2.389 112.130 114.554 -0.059 0.000 2.824 219 T HA 0.581 4.932 4.350 0.002 0.000 0.277 219 T C -0.087 174.621 174.700 0.014 0.000 0.975 219 T CA -0.679 61.479 62.100 0.097 0.000 0.966 219 T CB 1.756 70.776 68.868 0.254 0.000 1.054 219 T HN 0.040 nan 8.240 nan 0.000 0.533 220 F N 0.051 119.987 119.950 -0.023 0.000 2.547 220 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 220 F C -0.308 175.577 175.800 0.140 0.000 1.121 220 F CA -0.525 57.465 58.000 -0.016 0.000 0.911 220 F CB 2.249 41.251 39.000 0.003 0.000 1.179 220 F HN 0.729 nan 8.300 nan 0.000 0.443 221 T N 5.106 119.560 114.554 -0.166 0.000 2.859 221 T HA 0.638 4.990 4.350 0.002 0.000 0.281 221 T C -1.320 173.305 174.700 -0.125 0.000 1.005 221 T CA -0.497 61.600 62.100 -0.004 0.000 1.025 221 T CB 1.643 70.522 68.868 0.018 0.000 0.977 221 T HN 0.457 nan 8.240 nan 0.000 0.458 222 V N 2.973 122.902 119.914 0.025 0.000 2.876 222 V HA 0.767 4.888 4.120 0.002 0.000 0.312 222 V C -1.289 174.666 176.094 -0.232 0.000 1.085 222 V CA -0.943 61.303 62.300 -0.089 0.000 0.945 222 V CB 2.224 34.072 31.823 0.043 0.000 1.017 222 V HN 0.759 nan 8.190 nan 0.000 0.428 223 K N 4.521 124.642 120.400 -0.465 0.000 2.425 223 K HA 0.732 5.053 4.320 0.002 0.000 0.259 223 K C -1.791 174.599 176.600 -0.350 0.000 0.978 223 K CA -0.286 55.682 56.287 -0.532 0.000 0.883 223 K CB 1.537 33.356 32.500 -1.135 0.000 1.110 223 K HN 0.466 nan 8.250 nan 0.000 0.436 224 V N 4.499 124.265 119.914 -0.246 0.000 2.588 224 V HA 0.675 4.796 4.120 0.002 0.000 0.304 224 V C 0.867 176.874 176.094 -0.146 0.000 1.042 224 V CA 0.140 62.328 62.300 -0.187 0.000 0.877 224 V CB 0.968 32.668 31.823 -0.206 0.000 0.996 224 V HN 1.033 nan 8.190 nan 0.000 0.425 225 G N 4.546 113.282 108.800 -0.107 0.000 2.602 225 G HA2 -0.303 3.658 3.960 0.002 0.000 0.310 225 G HA3 -0.303 3.658 3.960 0.002 0.000 0.310 225 G C 0.504 175.365 174.900 -0.065 0.000 1.183 225 G CA 0.732 45.786 45.100 -0.076 0.000 0.979 225 G HN 0.988 nan 8.290 nan 0.000 0.545 226 D N 0.569 120.935 120.400 -0.056 0.000 2.433 226 D HA 0.196 4.837 4.640 0.002 0.000 0.211 226 D C 0.350 176.629 176.300 -0.035 0.000 1.114 226 D CA 0.242 54.221 54.000 -0.034 0.000 0.837 226 D CB 0.337 41.127 40.800 -0.017 0.000 0.984 226 D HN 0.361 nan 8.370 nan 0.000 0.505 227 K N 1.090 121.451 120.400 -0.064 0.000 2.164 227 K HA 0.351 4.672 4.320 0.002 0.000 0.258 227 K C -0.514 176.035 176.600 -0.084 0.000 0.951 227 K CA -0.479 55.773 56.287 -0.058 0.000 0.844 227 K CB 2.590 35.045 32.500 -0.076 0.000 1.099 227 K HN 0.086 nan 8.250 nan 0.000 0.435 228 E N 3.923 124.103 120.200 -0.034 0.000 2.092 228 E HA 0.333 4.684 4.350 0.002 0.000 0.271 228 E C -1.003 175.622 176.600 0.041 0.000 0.919 228 E CA -0.386 56.001 56.400 -0.023 0.000 0.760 228 E CB 0.611 30.334 29.700 0.038 0.000 1.106 228 E HN 0.378 nan 8.360 nan 0.000 0.408 229 L N 4.487 125.744 121.223 0.056 0.000 2.323 229 L HA 0.646 4.987 4.340 0.002 0.000 0.265 229 L C -0.515 176.612 176.870 0.427 0.000 1.012 229 L CA -1.237 53.721 54.840 0.196 0.000 0.820 229 L CB 1.350 43.440 42.059 0.050 0.000 1.334 229 L HN 0.518 nan 8.230 nan 0.000 0.427 230 F N -1.223 118.894 119.950 0.278 0.000 2.603 230 F HA 0.851 5.375 4.527 -0.005 0.000 0.317 230 F C -0.556 175.184 175.800 -0.101 0.000 1.066 230 F CA -0.578 57.519 58.000 0.161 0.000 0.941 230 F CB 2.147 41.180 39.000 0.054 0.000 1.291 230 F HN 0.346 nan 8.300 nan 0.000 0.472 231 T N 1.066 115.396 114.554 -0.373 0.000 2.900 231 T HA 0.299 4.651 4.350 0.002 0.000 0.295 231 T C -0.206 174.397 174.700 -0.162 0.000 1.044 231 T CA -0.609 61.078 62.100 -0.688 0.000 0.995 231 T CB 1.139 69.364 68.868 -1.071 0.000 1.072 231 T HN 0.885 nan 8.240 nan 0.000 0.473 232 N N 2.363 120.968 118.700 -0.160 0.000 2.230 232 N HA 0.065 4.806 4.740 0.002 0.000 0.202 232 N C -0.228 175.312 175.510 0.050 0.000 1.119 232 N CA -0.377 52.704 53.050 0.052 0.000 0.851 232 N CB 0.190 38.706 38.487 0.049 0.000 0.990 232 N HN 0.272 nan 8.380 nan 0.000 0.497 233 R N 0.765 121.252 120.500 -0.022 0.000 2.210 233 R HA 0.095 4.436 4.340 0.002 0.000 0.338 233 R C 0.250 176.653 176.300 0.172 0.000 1.062 233 R CA -0.560 55.547 56.100 0.012 0.000 0.902 233 R CB -0.236 30.032 30.300 -0.054 0.000 1.050 233 R HN 0.210 nan 8.270 nan 0.000 0.461 234 W N 1.764 123.028 121.300 -0.060 0.000 2.374 234 W HA -0.081 4.584 4.660 0.008 0.000 0.288 234 W C 1.296 177.770 176.519 -0.074 0.000 1.218 234 W CA 0.306 57.617 57.345 -0.056 0.000 1.245 234 W CB -0.535 28.913 29.460 -0.020 0.000 1.126 234 W HN 0.495 nan 8.180 nan 0.000 0.545 235 N N 0.127 118.926 118.700 0.166 0.000 2.272 235 N HA -0.133 4.608 4.740 0.002 0.000 0.185 235 N C 1.735 177.266 175.510 0.035 0.000 1.014 235 N CA 1.113 54.209 53.050 0.077 0.000 0.870 235 N CB -0.764 37.756 38.487 0.055 0.000 0.975 235 N HN 0.212 nan 8.380 nan 0.000 0.433 236 L N 0.752 121.997 121.223 0.036 0.000 2.418 236 L HA -0.037 4.304 4.340 0.002 0.000 0.218 236 L C 2.141 178.965 176.870 -0.076 0.000 1.125 236 L CA 0.360 55.234 54.840 0.057 0.000 0.835 236 L CB -0.122 41.999 42.059 0.104 0.000 0.953 236 L HN 0.172 nan 8.230 nan 0.000 0.454 237 Q N -0.170 119.458 119.800 -0.287 0.000 2.002 237 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 237 Q C 2.418 178.143 176.000 -0.459 0.000 0.988 237 Q CA 2.186 57.519 55.803 -0.783 0.000 0.843 237 Q CB -0.238 28.060 28.738 -0.733 0.000 0.908 237 Q HN 0.578 nan 8.270 nan 0.000 0.420 238 S N 0.659 116.230 115.700 -0.216 0.000 2.406 238 S HA -0.045 4.426 4.470 0.002 0.000 0.228 238 S C 2.037 176.600 174.600 -0.061 0.000 1.020 238 S CA 0.567 58.702 58.200 -0.108 0.000 0.965 238 S CB -0.468 62.685 63.200 -0.078 0.000 0.798 238 S HN 0.237 nan 8.310 nan 0.000 0.488 239 L N 0.711 121.897 121.223 -0.062 0.000 2.017 239 L HA -0.035 4.307 4.340 0.002 0.000 0.208 239 L C 2.654 179.568 176.870 0.074 0.000 1.073 239 L CA 1.265 56.049 54.840 -0.094 0.000 0.745 239 L CB -0.753 41.231 42.059 -0.125 0.000 0.894 239 L HN 0.298 nan 8.230 nan 0.000 0.432 240 L N -0.707 120.649 121.223 0.222 0.000 2.093 240 L HA -0.214 4.127 4.340 0.002 0.000 0.208 240 L C 2.547 179.590 176.870 0.288 0.000 1.085 240 L CA 0.686 55.744 54.840 0.363 0.000 0.755 240 L CB -0.326 42.011 42.059 0.464 0.000 0.904 240 L HN 0.227 nan 8.230 nan 0.000 0.435 241 L N -0.839 120.518 121.223 0.224 0.000 2.056 241 L HA -0.159 4.182 4.340 0.002 0.000 0.207 241 L C 2.603 179.549 176.870 0.128 0.000 1.078 241 L CA 1.616 56.581 54.840 0.208 0.000 0.749 241 L CB -0.359 41.807 42.059 0.179 0.000 0.901 241 L HN 0.073 nan 8.230 nan 0.000 0.433 242 S N -0.362 115.384 115.700 0.075 0.000 2.382 242 S HA -0.176 4.296 4.470 0.002 0.000 0.228 242 S C 2.086 176.724 174.600 0.063 0.000 1.027 242 S CA 1.111 59.334 58.200 0.038 0.000 0.991 242 S CB -0.546 62.640 63.200 -0.024 0.000 0.823 242 S HN 0.651 nan 8.310 nan 0.000 0.469 243 A N 1.102 123.991 122.820 0.115 0.000 1.933 243 A HA -0.180 4.142 4.320 0.002 0.000 0.218 243 A C 2.097 179.759 177.584 0.131 0.000 1.175 243 A CA 1.668 53.806 52.037 0.168 0.000 0.628 243 A CB -0.643 18.559 19.000 0.337 0.000 0.814 243 A HN 0.573 nan 8.150 nan 0.000 0.444 244 Q N -0.367 119.514 119.800 0.135 0.000 2.079 244 Q HA -0.118 4.223 4.340 0.002 0.000 0.200 244 Q C 1.961 178.011 176.000 0.084 0.000 0.974 244 Q CA 1.617 57.484 55.803 0.108 0.000 0.840 244 Q CB -0.223 28.593 28.738 0.129 0.000 0.898 244 Q HN 0.705 nan 8.270 nan 0.000 0.430 245 I N 0.683 121.301 120.570 0.080 0.000 2.252 245 I HA -0.222 3.949 4.170 0.002 0.000 0.245 245 I C 2.333 178.478 176.117 0.047 0.000 1.102 245 I CA 1.667 63.003 61.300 0.059 0.000 1.385 245 I CB -0.335 37.696 38.000 0.052 0.000 1.064 245 I HN 0.375 nan 8.210 nan 0.000 0.414 246 T N -1.893 112.690 114.554 0.047 0.000 3.113 246 T HA 0.208 4.560 4.350 0.002 0.000 0.256 246 T C 1.473 176.198 174.700 0.042 0.000 1.131 246 T CA 0.412 62.535 62.100 0.038 0.000 1.074 246 T CB 0.141 69.028 68.868 0.032 0.000 0.944 246 T HN 0.547 nan 8.240 nan 0.000 0.516 247 G N 1.787 110.617 108.800 0.050 0.000 2.198 247 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 247 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 247 G C 0.011 174.939 174.900 0.047 0.000 1.042 247 G CA 0.219 45.346 45.100 0.044 0.000 0.791 247 G HN 0.588 nan 8.290 nan 0.000 0.502 248 M N 0.194 119.835 119.600 0.068 0.000 2.207 248 M HA 0.310 4.791 4.480 0.002 0.000 0.311 248 M C 0.790 177.125 176.300 0.058 0.000 1.127 248 M CA 0.629 55.975 55.300 0.078 0.000 1.181 248 M CB 0.419 33.101 32.600 0.137 0.000 1.409 248 M HN 0.118 nan 8.290 nan 0.000 0.461 249 T N 2.154 116.734 114.554 0.042 0.000 2.767 249 T HA 0.512 4.863 4.350 0.002 0.000 0.284 249 T C -0.452 174.239 174.700 -0.014 0.000 0.973 249 T CA -0.774 61.329 62.100 0.006 0.000 0.996 249 T CB 0.658 69.524 68.868 -0.003 0.000 0.927 249 T HN 0.527 nan 8.240 nan 0.000 0.456 250 V N 1.383 121.256 119.914 -0.069 0.000 2.815 250 V HA 0.867 4.988 4.120 0.002 0.000 0.314 250 V C -0.257 175.726 176.094 -0.184 0.000 1.064 250 V CA -0.674 61.524 62.300 -0.169 0.000 0.952 250 V CB 2.078 33.750 31.823 -0.253 0.000 1.020 250 V HN 0.748 nan 8.190 nan 0.000 0.439 251 T N 5.007 119.427 114.554 -0.222 0.000 2.809 251 T HA 0.639 4.990 4.350 0.002 0.000 0.284 251 T C -0.363 174.190 174.700 -0.244 0.000 0.992 251 T CA -0.044 61.941 62.100 -0.191 0.000 0.957 251 T CB 0.871 69.660 68.868 -0.131 0.000 0.942 251 T HN 0.647 nan 8.240 nan 0.000 0.439 252 I N 3.689 124.097 120.570 -0.270 0.000 2.321 252 I HA 0.359 4.530 4.170 0.002 0.000 0.291 252 I C 0.208 176.204 176.117 -0.202 0.000 0.998 252 I CA -0.682 60.421 61.300 -0.328 0.000 1.227 252 I CB 1.148 38.799 38.000 -0.582 0.000 1.368 252 I HN 0.306 nan 8.210 nan 0.000 0.466 253 K N 4.412 124.738 120.400 -0.122 0.000 2.235 253 K HA 0.665 4.986 4.320 0.002 0.000 0.266 253 K C -0.481 176.104 176.600 -0.026 0.000 0.980 253 K CA -0.497 55.751 56.287 -0.066 0.000 0.849 253 K CB 1.969 34.444 32.500 -0.042 0.000 1.098 253 K HN 0.533 nan 8.250 nan 0.000 0.445 254 T N 1.175 115.710 114.554 -0.032 0.000 2.977 254 T HA 0.160 4.511 4.350 0.002 0.000 0.345 254 T C -0.437 174.252 174.700 -0.020 0.000 1.562 254 T CA -0.710 61.383 62.100 -0.012 0.000 1.090 254 T CB 0.950 69.820 68.868 0.003 0.000 1.383 254 T HN 0.635 nan 8.240 nan 0.000 0.484 255 N N 1.594 120.291 118.700 -0.006 0.000 2.416 255 N HA 0.228 4.969 4.740 0.002 0.000 0.177 255 N C 0.993 176.519 175.510 0.027 0.000 1.036 255 N CA 0.597 53.653 53.050 0.010 0.000 0.901 255 N CB 0.245 38.743 38.487 0.018 0.000 0.976 255 N HN 0.630 nan 8.380 nan 0.000 0.444 256 A N 0.432 123.247 122.820 -0.008 0.000 3.202 256 A HA 0.190 4.512 4.320 0.002 0.000 0.258 256 A C -0.080 177.336 177.584 -0.279 0.000 1.572 256 A CA -0.363 51.637 52.037 -0.061 0.000 1.241 256 A CB -0.678 18.278 19.000 -0.074 0.000 1.127 256 A HN 0.401 nan 8.150 nan 0.000 0.648 257 c N 3.002 121.551 118.600 -0.086 0.000 2.400 257 c HA 0.605 5.176 4.570 0.002 0.000 0.457 257 c C 0.011 174.103 174.090 0.003 0.000 1.020 257 c CA -0.184 56.093 56.329 -0.086 0.000 1.258 257 c CB -2.490 40.004 42.510 -0.026 0.000 1.532 257 c HN 0.861 nan 8.230 nan 0.000 0.537 258 H N 1.010 120.093 119.070 0.021 0.000 3.003 258 H HA 0.409 4.965 4.556 -0.000 0.000 0.327 258 H C -0.829 174.525 175.328 0.043 0.000 1.353 258 H CA -0.920 55.143 56.048 0.025 0.000 1.142 258 H CB -0.172 29.608 29.762 0.029 0.000 1.864 258 H HN 0.181 nan 8.280 nan 0.000 0.529 259 N N 0.540 119.349 118.700 0.182 0.000 2.357 259 N HA 0.249 4.991 4.740 0.002 0.000 0.257 259 N C 1.269 176.908 175.510 0.215 0.000 1.250 259 N CA 2.123 55.256 53.050 0.139 0.000 0.862 259 N CB 0.795 39.349 38.487 0.111 0.000 1.066 259 N HN 1.132 nan 8.380 nan 0.000 0.468 260 G N 0.700 109.599 108.800 0.165 0.000 2.176 260 G HA2 -0.214 3.748 3.960 0.002 0.000 0.253 260 G HA3 -0.214 3.748 3.960 0.002 0.000 0.253 260 G C 0.538 175.615 174.900 0.295 0.000 0.979 260 G CA 0.139 45.367 45.100 0.213 0.000 0.641 260 G HN 0.869 nan 8.290 nan 0.000 0.530 261 G N -0.758 108.076 108.800 0.056 0.000 2.539 261 G HA2 0.563 4.525 3.960 0.002 0.000 0.258 261 G HA3 0.563 4.525 3.960 0.002 0.000 0.258 261 G C 0.165 175.079 174.900 0.024 0.000 1.202 261 G CA 0.864 45.884 45.100 -0.134 0.000 0.851 261 G HN 0.727 nan 8.290 nan 0.000 0.556 262 T N -0.524 113.946 114.554 -0.140 0.000 2.927 262 T HA 0.702 5.054 4.350 0.002 0.000 0.281 262 T C -0.737 173.864 174.700 -0.165 0.000 0.998 262 T CA -0.492 61.303 62.100 -0.509 0.000 1.019 262 T CB 0.395 68.886 68.868 -0.630 0.000 1.061 262 T HN 0.744 nan 8.240 nan 0.000 0.518 263 F N 0.087 119.813 119.950 -0.373 0.000 2.713 263 F HA 0.649 5.179 4.527 0.005 0.000 0.311 263 F C 0.108 175.803 175.800 -0.174 0.000 1.141 263 F CA -0.528 57.342 58.000 -0.216 0.000 0.939 263 F CB 1.276 40.175 39.000 -0.168 0.000 1.325 263 F HN 0.455 nan 8.300 nan 0.000 0.453 264 S N -1.690 113.978 115.700 -0.053 0.000 2.760 264 S HA 0.326 4.797 4.470 0.002 0.000 0.263 264 S C -0.749 173.886 174.600 0.058 0.000 1.007 264 S CA -0.358 57.768 58.200 -0.124 0.000 1.358 264 S CB -0.274 62.848 63.200 -0.130 0.000 1.228 264 S HN 0.698 nan 8.310 nan 0.000 0.684 265 E N 1.324 121.627 120.200 0.172 0.000 2.199 265 E HA 0.667 5.018 4.350 0.002 0.000 0.265 265 E C -1.529 175.122 176.600 0.084 0.000 0.882 265 E CA -0.751 55.710 56.400 0.103 0.000 0.759 265 E CB 2.384 32.111 29.700 0.044 0.000 1.148 265 E HN 0.212 nan 8.360 nan 0.000 0.412 266 V N 4.115 124.023 119.914 -0.010 0.000 2.808 266 V HA 0.440 4.561 4.120 0.002 0.000 0.308 266 V C -0.460 175.442 176.094 -0.321 0.000 1.099 266 V CA -0.759 61.397 62.300 -0.239 0.000 0.920 266 V CB 1.932 33.511 31.823 -0.406 0.000 1.014 266 V HN 0.615 nan 8.190 nan 0.000 0.425 267 I N 3.930 124.292 120.570 -0.347 0.000 2.354 267 I HA 0.466 4.637 4.170 0.002 0.000 0.292 267 I C -1.097 174.827 176.117 -0.322 0.000 0.989 267 I CA -0.210 60.962 61.300 -0.212 0.000 1.188 267 I CB 1.358 39.298 38.000 -0.099 0.000 1.342 267 I HN 0.461 nan 8.210 nan 0.000 0.457 268 F N 5.963 125.918 119.950 0.009 0.000 2.361 268 F HA 0.477 5.005 4.527 0.001 0.000 0.364 268 F C 0.794 176.596 175.800 0.004 0.000 1.120 268 F CA -0.543 57.462 58.000 0.009 0.000 1.102 268 F CB 0.588 39.598 39.000 0.016 0.000 1.183 268 F HN 0.348 nan 8.300 nan 0.000 0.476 269 R N 0.000 120.576 120.500 0.127 0.000 2.786 269 R HA 0.000 4.341 4.340 0.002 0.000 0.208 269 R CA 0.000 56.148 56.100 0.080 0.000 0.921 269 R CB 0.000 30.319 30.300 0.032 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535